3-cyclobutyl-4-[2-(methylsulfanyl)ethyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 420939
• Molecular Formular: C13H19N3OS
• Molecular Mass: 265.37446
• Monoisotopic Mass: 265.12488324
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C13H19N3OS/c1-18-6-5-9-7-10(17)14-13-11(9)12(15-16-13)8-3-2-4-8/h8-9H,2-7H2,1H3,(H2,14,15,16,17)
• InChIKey: ZANFDWTXFBVUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-4-[2-(methylsulfanyl)ethyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3-cyclobutyl-4-[2-(methylsulfanyl)ethyl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 3-cyclobutyl-4-[2-(methylthio)ethyl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.528381
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4164155
• LogD (pH = 7.4): 2.4164164
• Log P: 2.4164474
• Molar Refractivity: 76.8888 cm^3
• Polarizability: 28.278782 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.89
• LOG S: -2.75
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4